带电石墨烯上的原子输运：氢与氧为何如此不同
计算物理
2016-08-04 v3 材料科学
摘要
利用密度泛函计算，我们表明电子或空穴掺杂石墨烯能强烈改变吸附原子 H 和 O 的迁移率。有趣的是，电荷掺杂以相反方式影响 H 和 O 的扩散，即电子掺杂分别提高/降低而空穴掺杂分别降低/提高 H/O 的扩散势垒。具体而言，在中性石墨烯上 O 和 H 的扩散势垒分别为 0.74 和 1.01 eV；在空穴掺杂 cm 下分别为 0.90 和 0.77 eV；在电子掺杂 cm 下分别为 0.38 和 1.36 eV。这意味着在谐过渡态理论下，室温时，通过上述空穴或电子掺杂水平，O 的扩散速率可减小或增大 470 或 2.2 倍，H 的扩散速率可增大或减小 或 倍。H 与 O 情况的差异根据电荷掺杂时几何与成键变化的不同来解释。
引用
@article{arxiv.1512.02971,
title = {Atomic transport at charged graphene: why hydrogen and oxygen are so different},
author = {Manh-Thuong Nguyen and Pham Nam Phong},
journal= {arXiv preprint arXiv:1512.02971},
year = {2016}
}
备注
This paper has been withdrawn by the authors for the reasons as follows. The first draft was written to be submitted to a journal that our group has aimed at. However, we have decided to submit the paper to the other journals. The paper is therefore reformatted a little, though its main content is kept nearly intact. We also intend not to keep a new updated version of the manuscript on arXiv